MMsINC Database Search


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MMsINC code: MMs01040170

Type: Neutral
Formula: C₂₂H₁₆ClFN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)c2c(N(Cc3cc(F)ccc3)C1=O)cccc2

InChI:

InChI=1/C22H16ClFN2O2/c23-19-10-3-1-7-16(19)14-26-21(27)18-9-2-4-11-20(18)25(22(26)28)13-15-6-5-8-17(24)12-15/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6132 kcal/mol

Physical Properties
Molecular Weight: 394.833 g/mol	logS: -6.29099	SlogP: 5.7945	Reactive groups: 0

Topological Properties
Globularity: 0.211707	Sterimol/B1: 3.93505	Sterimol/B2: 4.27202	Sterimol/B3: 4.70879
Sterimol/B4: 7.25225	Sterimol/L: 12.8738

Surface and Volume Properties
Accessible surface: 576.018	Positive charged surface: 301.31	Negative charged surface: 274.708	Volume: 348
Hydrophobic surface: 523.985	Hydrophilic surface: 52.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.